Many thanks for the help and also the explanation. On Thu, Jul 23, 2015 at 4:56 PM, Nick Papior <[email protected]> wrote:
> Ok, I found out why, you were using BandPoints, in that case the output of > the bands file does not contain one extra line. > Hence, gnubands only works with BandLines output. (BandPoints are a subset > and a k-path is not defined). > So yes, this is why it works with si_fatbands. > > 2015-07-23 11:21 GMT+00:00 jv sharma <[email protected]>: > >> Yess, finally got it with si_fatbands.bands. Thanks a lot to all who >> helped!! >> >> On Thu, Jul 23, 2015 at 4:04 PM, Nick Papior <[email protected]> >> wrote: >> >>> I think riccardo is correct, something is wrong with the bands file. >>> Hi, >>> >>> I did like this: >>> >>> 1. Replaced f95 by gfortran in arch.make file in the line, FC=f95 with >>> FC=gfortran >>> 2. make clean and then make in the siesta-trunk-462/Util/Bands >>> 3. In the ../siesta/Util/Bands, command: gfortran -o gnubands gnubands.f >>> 3. Got like this: >>> >>> jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ gnubands >>> <si_bandpoints.bands> si_bands.dat >>> At line 27 of file gnubands.f (unit = 5, file = 'stdin') >>> Fortran runtime error: Bad integer for item 1 in list input >>> >>> jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ ./gnubands >>> <si_bandpoints.bands> si_bands.dat >>> At line 37 of file gnubands.f (unit = 5, file = 'stdin') >>> Fortran runtime error: Bad integer for item 1 in list input >>> >>> jv@jv-desktop:~/siesta-trunk-462/Util/Bands$ ./new.gnubands >>> <si_bandpoints.bands> si_bands.dat >>> At line 128 of file new.gnubands.f90 (unit = 5, file = 'stdin') >>> Fortran runtime error: Bad integer for item 1 in list input >>> >>> On Thu, Jul 23, 2015 at 2:33 PM, Jean-Joseph Adjizian < >>> [email protected]> wrote: >>> >>>> Hi, >>>> >>>> have you opened your arch.make file? >>>> I think what Nick Papior is saying is to change your Fortran compiler. >>>> Instead of using f95 you should use gfortran. >>>> And "surprisingly", if you do a search in your arch.make file there is >>>> only one match for f95. Maybe if you change it to gfortran? >>>> >>>> Cheers, >>>> >>>> Jean-Jo >>>> >>>> Le 23/07/15 10:43, jv sharma a écrit : >>>> >>>> Dear Prof. Nick, >>>> >>>> Sorry to bother, attached here my arch.make file. Could you please let >>>> me know where to make the changes, and also how to proceed after making >>>> changes in this file? >>>> >>>> On Thu, Jul 23, 2015 at 2:06 PM, Nick Papior <[email protected]> >>>> wrote: >>>> >>>>> Ah. Would you please try gfortran instead of f95. Edit your arch.make >>>>> file. >>>>> >>>> >>>> >>>> >>> >> > > > -- > Kind regards Nick >
